(2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid

C37H46N6O7 — CID 166758767

About (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid

(2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid (PubChem CID 166758767) has the molecular formula C37H46N6O7 and a molecular weight of 686.81 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
• PubChem CID: 166758767
• Molecular Formula: C37H46N6O7
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.34
• IUPAC Name: (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NCCNC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N(C(=O)O)C(=O)OC(C)(C)C)ncnc32)CC1
• InChI: InChI=1S/C37H46N6O7/c1-36(2,3)49-33(44)39-21-20-38-25-14-16-26(17-15-25)42-22-29(24-12-18-28(19-13-24)48-27-10-8-7-9-11-27)30-31(42)40-23-41-32(30)43(34(45)46)35(47)50-37(4,5)6/h7-13,18-19,22-23,25-26,38H,14-17,20-21H2,1-6H3,(H,39,44)(H,45,46)
• InChIKey: FRGDZAPSVFRKJC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?

The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid (CID 166758767) is (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid is CC(C)(C)OC(=O)NCCNC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N(C(=O)O)C(=O)OC(C)(C)C)ncnc32)CC1.

What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?

The InChIKey is FRGDZAPSVFRKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O7/c1-36(2,3)49-33(44)39-21-20-38-25-14-16-26(17-15-25)42-22-29(24-12-18-28(19-13-24)48-27-10-8-7-9-11-27)30-31(42)40-23-41-32(30)43(34(45)46)35(47)50-37(4,5)6/h7-13,18-19,22-23,25-26,38H,14-17,20-21H2,1-6H3,(H,39,44)(H,45,46).

What are the key properties of (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?

(2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid has a molecular weight of 686.81 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylpropan-2-yl)oxycarbonyl-[7-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 166758767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).